5-(1-benzothiophen-3-yl)-1H-1,2,4-triazole

• ChemBase ID: 760152
• Molecular Formular: C10H7N3S
• Molecular Mass: 201.24768
• Monoisotopic Mass: 201.03606824
• SMILES: c1(c2ncn[nH]2)csc2c1cccc2
• Canonical SMILES: n1cnc([nH]1)c1csc2c1cccc2
• InChI: InChI=1S/C10H7N3S/c1-2-4-9-7(3-1)8(5-14-9)10-11-6-12-13-10/h1-6H,(H,11,12,13)
• InChIKey: MVGDYXZPKAJQNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzothiophen-3-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(1-benzothiophen-3-yl)-2H-1,2,4-triazole
• Synonyms: 5-(1-benzothien-3-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.107923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4905932
• LogD (pH = 7.4): 2.4160779
• Log P: 2.4917052
• Molar Refractivity: 67.3612 cm^3
• Polarizability: 22.71297 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.89
• LOG S: -3.14
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1